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MMsINC code: MMs00993502

Type: Neutral
Formula: C₂₂H₂₉NO₂

SMILES:

O1CCN(CC1)CC(C(O)(C(C)C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C22H29NO2/c1-18(2)22(24,20-11-7-4-8-12-20)21(19-9-5-3-6-10-19)17-23-13-15-25-16-14-23/h3-12,18,21,24H,13-17H2,1-2H3/t21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=168.789 kcal/mol

Physical Properties
Molecular Weight: 339.479 g/mol	logS: -3.77995	SlogP: 3.9577	Reactive groups: 0

Topological Properties
Globularity: 0.306825	Sterimol/B1: 2.11807	Sterimol/B2: 3.97095	Sterimol/B3: 6.05983
Sterimol/B4: 7.09269	Sterimol/L: 12.2574

Surface and Volume Properties
Accessible surface: 564.162	Positive charged surface: 401.707	Negative charged surface: 162.455	Volume: 354
Hydrophobic surface: 504.8	Hydrophilic surface: 59.362

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00993503
CHEMDIV-ZINC05153055